2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one

C28H33ClN4O5 — CID 58762692

IUPAC2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1Cl
InChIInChI=1S/C28H33ClN4O5/c1-16-11-17(2)33-27(30-16)31-25(32-33)13-20-22(34)15-28(38-26(20)35,19-7-5-6-8-19)10-9-18-12-21(29)24(37-4)14-23(18)36-3/h11-12,14,19,34H,5-10,13,15H2,1-4H3
InChIKeyZKJINYNOEQKSOO-UHFFFAOYSA-N
MW541.05 g/mol
LogP5.28
Rot. Bonds8

About 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762692) has the molecular formula C28H33ClN4O5 and a molecular weight of 541.05 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762692
Molecular FormulaC28H33ClN4O5
Molecular Weight541.05 g/mol
Exact Mass540.21
IUPAC Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1Cl
InChIInChI=1S/C28H33ClN4O5/c1-16-11-17(2)33-27(30-16)31-25(32-33)13-20-22(34)15-28(38-26(20)35,19-7-5-6-8-19)10-9-18-12-21(29)24(37-4)14-23(18)36-3/h11-12,14,19,34H,5-10,13,15H2,1-4H3
InChIKeyZKJINYNOEQKSOO-UHFFFAOYSA-N
XLogP5.28
TPSA108.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one (CID 58762692) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is ZKJINYNOEQKSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O5/c1-16-11-17(2)33-27(30-16)31-25(32-33)13-20-22(34)15-28(38-26(20)35,19-7-5-6-8-19)10-9-18-12-21(29)24(37-4)14-23(18)36-3/h11-12,14,19,34H,5-10,13,15H2,1-4H3.
What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 541.05 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).